Theoretical Study of the Cp2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation

2004 ◽  
Vol 126 (10) ◽  
pp. 3332-3348 ◽  
Author(s):  
Shigeyoshi Sakaki ◽  
Tatsunori Takayama ◽  
Michinori Sumimoto ◽  
Manabu Sugimoto
Keyword(s):  
Reaction Mechanism ◽  
Bond Activation ◽  
Theoretical Study

Aliphatic C–X (X=halogen) bond activation by transition metal complexes containing the {Pt2S2} core: A theoretical study of the reaction mechanism

2006 ◽  
Vol 359 (11) ◽  
pp. 3736-3744 ◽  
Author(s):  
Ainara Nova ◽  
Pilar González-Duarte ◽  
Agustı́ Lledós ◽  
Ruben Mas-Ballesté ◽  
Gregori Ujaque
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Bond Activation ◽  
Theoretical Study ◽  
Halogen Bond

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

Oxidation Reaction by Xanthine Oxidase. Theoretical Study of Reaction Mechanism

2007 ◽  
Vol 129 (26) ◽  
pp. 8131-8138 ◽  
Author(s):  
Tatsuo Amano ◽  
Noriaki Ochi ◽  
Hirofumi Sato ◽  
Shigeyoshi Sakaki
Keyword(s):  
Reaction Mechanism ◽  
Xanthine Oxidase ◽  
Oxidation Reaction ◽  
Theoretical Study

Theoretical study on the reaction mechanism for the hydrolysis of esters and amides under acidic conditions

Tetrahedron ◽  
2007 ◽  
Vol 63 (5) ◽  
pp. 1264-1269 ◽  
Author(s):  
Kenzi Hori ◽  
Yutaka Ikenaga ◽  
Kouichi Arata ◽  
Takanori Takahashi ◽  
Kenji Kasai ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Acidic Conditions ◽  
Hydrolysis Of Esters ◽  
Hydrolysis Of

Theoretical study on the radical–radical reaction mechanism of CH2I + NO2

2009 ◽  
Vol 127 (1-2) ◽  
pp. 49-56 ◽  
Author(s):  
Xiu-Juan Jia ◽  
You-Jun Liu ◽  
Jing-Yu Sun ◽  
Hao Sun ◽  
Fang Wang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Radical Reaction

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

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